BBP-20584 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(C(=O)c3ccc(Cl)nc3)CC2)n1
0.431
Platform Score
2D Structure
BBP-20584
C21H23ClN6O | Exact mass: 410.1622
Key Metrics
-6.7
Vina (kcal/mol)
#2642
Docking Rank
1
Hinge Binder
87
TPSA
411
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.74
kcal/mol (molecular docking)
Docking Rank#2642 of 1,249
Consensus Score0.1667
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight410.91 Da
TPSA86.8 A^2
HBD2
HBA5
SlogP4.23
Fsp30.333
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.628
SA Score2.69 (1=easy, 10=hard)
CNS MPO1.94 / 4.0
FormulaC21H23ClN6O
Exact Mass410.1622
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCC(C2CCCC(CC3CCCC3)C2)CC1
Source Versionsv15
Best Source Score0.6429
Best Source Rank#681
Hinge Binder Aminopyrazole DAD
InChIKeyUBDKYMUQKNKAAH-UHFFFAOYSA-N
Filter PassYes